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MMsINC code: MMs02099881

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C1N(CCC1)CC(O)CNCc1ccc(cc1)C

InChI:

InChI=1/C15H22N2O2/c1-12-4-6-13(7-5-12)9-16-10-14(18)11-17-8-2-3-15(17)19/h4-7,14,16,18H,2-3,8-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8478 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.69587	SlogP: 1.33432	Reactive groups: 0

Topological Properties
Globularity: 0.0721511	Sterimol/B1: 2.64788	Sterimol/B2: 3.3231	Sterimol/B3: 4.25463
Sterimol/B4: 5.25857	Sterimol/L: 17.4289

Surface and Volume Properties
Accessible surface: 546.246	Positive charged surface: 385.896	Negative charged surface: 160.35	Volume: 274.375
Hydrophobic surface: 460.455	Hydrophilic surface: 85.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02099882
KEYORGANICS-ZINC01391347